Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science; Report of the Department of Energy workshop on Computational Materials Science and Chemistry for Innovation, July 26-27, 2010

28 pages, plus covers. Illustrations (most with color). Minor edge curling. An early focus on Simulation-Based Engineering and Science (SBE&S). The report includes an Executive Summary and sections on Materials science and chemistry: Pathway to innovation; and Accelerating discovery and innovation in materials science and chemistry; and Foundational challenges in predictive materials science and chemistry; and Materials and chemistry by design: Creating an innovation ecosystem, and Benefits of predictive capability in science and engineering, and appendices of the agenda and a list of participants. The workshop concluded that the promise of an innovative 'ecosystem' required: Integration of synthesis, processing, characterization, theory, and simulation and modeling; Achieving/strengthening predictive capability in foundational challenge; Developing validated computational approaches that span vast differences in time and length scales; Experimental validation and quantification of uncertainty in simulation and modeling; Robust and sustainable computational infrastructure, including software and applications; and Efficient transfer and incorporation of simulation-based engineering and science in industry. Laid in the agenda and participants of a subsequent Simulations Summit, held October 13, 2010 in Washington, DC. There were over 70 attendees, including such luminaries as: Michael Anastasio, Steven Chu, Nicholas Donofrio, Paul Hommert, Steve Koonin, Dimitri Kusnezov, Thom Mason, George Miller,Ernest Moniz, and Victor Reis. This was a highly influential exploration of SBE&S. Simulation Based Engineering and Science (SBE&S) involves the use of computer modeling and simulation to solve mathematical formulations of physical models of engineered and natural systems. SBE&S today has reached a level of predictive capability that it now firmly complements the traditional pillars of theory and experimentation/observation. As a result, computer simulation is more pervasive today - and having more impact - than at any other time in human history. Many critical technologies, including those to develop new energy sources and to shift the cost-benefit factors in healthcare, are on the horizon that cannot be understood, developed, or utilized without simulation.…